CID 13282384

90749-37-4

Structural Information

Molecular Formula
C28H34N6O2
SMILES
CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CCCN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C28H34N6O2/c1-30-23(29-26-25(30)27(35)32(3)28(36)31(26)2)15-10-16-33-17-19-34(20-18-33)24(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-14,24H,10,15-20H2,1-3H3
InChIKey
WOTRBPBXEFXFHN-UHFFFAOYSA-N
Compound name
8-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

486.27432 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.28160 225.9
[M+Na]+ 509.26354 233.6
[M-H]- 485.26704 231.7
[M+NH4]+ 504.30814 227.1
[M+K]+ 525.23748 224.0
[M+H-H2O]+ 469.27158 210.7
[M+HCOO]- 531.27252 236.2
[M+CH3COO]- 545.28817 231.2
[M+Na-2H]- 507.24899 222.2
[M]+ 486.27377 226.8
[M]- 486.27487 226.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe